Pose predictions were evaluated in terms of symmetry-corrected root-mean-square deviations (RMSD, Å). Stage 1A is a cross-docking challenge while Stage 1B is a self- docking challenge. In the graphs, the pull-down menu allows display of the results for all submissions for each compound (e.g., CatS_1), the average over all compounds (Mean over all), or the median over all compounds (Median over all). The three buttons above the menu in the graphs allow display of the RMSD values for lowest RMSD pose among the maximum of five in each submission (Closest); of the average RMSD value across all five (Average); or of the RMSD value for the top-scoring pose in each submission (Pose 1). The tables and csv files provide the statistics averaged over ligands.
Further details of these procedures and results will be provided in an overview paper in the special issue of JCAMD.
All scripts used to evaluate submissions are publicly available on Github.
(partials) indicates submissions that do not include the full set of predictions
Welcome to the Drug Design Data Resource Community. D3R is funded in part by NIH grant 1U01GM111528 from the National Institute of General Medical Sciences